HSE06 scf fails to converge
Posted: Mon Sep 26, 2022 5:49 pm
Dear VASP Community,
I am trying to do HSE-level calculation for GaN with a C_N substitutional impurity. I want the defect to be occupied so use ISPIN = 2 and ISMEAR = -2 to set the occupations mannually. However, the scf jumped back and forth between two energies and didn't converge. I have asked help from a few of VASP users in my department but hasn't solved the problem yet. I'd appreciate any advice you can give me.
I first optimized my struture at PBE-level using Gamma point. It was successful. Here is my INCAR for structure optimization.
SYSTEM = GaN_CN
! How to initialize charge density and wave functions
ISTART = 1 ! 0 to start a new job, 1 for continuing and reading in wf
ICHARG = 2 ! 2 to start a new job, 1 for continuing and reading in chg
INIWAV = 1 ! chooses initially random wf, numerically best
! Electronic control flags
ENCUT = 400 ! cutoff energy
EDIFF = 1E-8 ! convergence threshold
PREC = Normal ! numerical precision
ALGO = Normal ! Davidson algorithm, usually best choice
NELMIN = 5 ! min electronic steps
NELM = 50 ! max electronic steps
ISPIN = 2 ! Spin polarized calculation: 1 = No, 2 = Yes
LMAXMIX = 4
! Hybrid functional flags. Uncomment to run a hybrid calculation;
!LHFCALC = .TRUE. ! Turns on doing the hybrid functional
!HFSCREEN = 0.2 ! Screening length, we won't adjust this
!AEXX = 0.33 ! This is the amount of exact exchanged mixed in, we'll need to check
!PRECFOCK = Fast
! Parallelization flags
NCORE = 16 ! Band parallelization, 16 is good for PBE, 4 is good for HSE
KPAR = 1 ! Set to number of k-point blocks (remember to multiply nodes/procs in jobscript)
! Ionic control flags
EDIFFG = -1E-2 ! Convergence for ionic relaxation
NSW = 50 ! Number of ionic steps per relaxation job
IBRION = 2 ! Relaxation algorithm, -1 is off, 2 is conjugate gradient
ISIF = 2 ! What to relax. 2 does just the internal DOF, 3 does the lattice vectors too
! Electronic broadening
!ISMEAR = 0 ! 0 is Gaussian broadening
!SIGMA = 0.1 ! amount of broadening
ISMEAR = -2
FERWE = 432*1 144*0
FERDO = 428*1 1 1 0 1 144*0
NBANDS = 576
LWAVE = .TRUE. ! write out wavefunctions
LCHARG = .TRUE. ! write out chargedensity
LVTOT = .FALSE. ! write out full potential
LVHAR = .FALSE. ! write out electrostatic potential
Then I turned on hybrid functional flags and restart from the converged WAVECAR. The INCAR for HSE calculation is
SYSTEM = GaN_CN
! How to initialize charge density and wave functions
ISTART = 1 ! 0 to start a new job, 1 for continuing and reading in wf
ICHARG = 2 ! 2 to start a new job, 1 for continuing and reading in chg
INIWAV = 1 ! chooses initially random wf, numerically best
! Electronic control flags
ENCUT = 400 ! cutoff energy
EDIFF = 1E-6 ! convergence threshold
PREC = Normal ! numerical precision
ALGO = Normal ! Davidson algorithm, usually best choice
NELMIN = 5 ! min electronic steps
NELM = 50 ! max electronic steps
ISPIN = 2 ! Spin polarized calculation: 1 = No, 2 = Yes
LMAXMIX = 4
! Hybrid functional flags. Uncomment to run a hybrid calculation;
LHFCALC = .TRUE. ! Turns on doing the hybrid functional
HFSCREEN = 0.2 ! Screening length, we won't adjust this
AEXX = 0.33 ! This is the amount of exact exchanged mixed in, we'll need to check
PRECFOCK = Fast
! Parallelization flags
NCORE = 16 ! Band parallelization, 16 is good for PBE, 4 is good for HSE
KPAR = 1 ! Set to number of k-point blocks (remember to multiply nodes/procs in jobscript)
! Ionic control flags
EDIFFG = -1E-2 ! Convergence for ionic relaxation
NSW = 0 ! Number of ionic steps per relaxation job
IBRION = 2 ! Relaxation algorithm, -1 is off, 2 is conjugate gradient
ISIF = 2 ! What to relax. 2 does just the internal DOF, 3 does the lattice vectors too
! Electronic broadening
!ISMEAR = 0 ! 0 is Gaussian broadening
!SIGMA = 0.1 ! amount of broadening
ISMEAR = -2
FERWE = 432*1 144*0
FERDO = 428*1 1 1 0 1 144*0
NBANDS = 576
LWAVE = .TRUE. ! write out wavefunctions
LCHARG = .TRUE. ! write out chargedensity
LVTOT = .FALSE. ! write out full potential
LVHAR = .FALSE. ! write out electrostatic potential
The log of HSE calculation is
running on 256 total cores
distrk: each k-point on 256 cores, 1 groups
distr: one band on 16 cores, 16 groups
using from now: INCAR
vasp.5.4.4.18Apr17-6-g9f103f2a35 (build May 20 2021 18:19:39) complex
POSCAR found type information on POSCAR Ga N C
POSCAR found : 3 types and 96 ions
-----------------------------------------------------------------------------
| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You have a (more or less) 'large supercell' and for larger cells |
| it might be more efficient to use real space projection opertators |
| So try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.) |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for Pade appr. of Perdew
found WAVECAR, reading the header
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
reading WAVECAR
the WAVECAR file was read successfully
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 -0.814476546887E+03 -0.81448E+03 -0.15579E+02 3184 0.293E+01 0.718E+01
DAV: 2 -0.739202106646E+03 0.75274E+02 -0.64853E+01 3008 0.345E+01 0.332E+01
DAV: 3 -0.739384029139E+03 -0.18192E+00 -0.47840E+01 2736 0.157E+01 0.187E+01
DAV: 4 -0.744174409802E+03 -0.47904E+01 -0.10195E+01 2880 0.970E+00 0.131E+01
DAV: 5 -0.743875011005E+03 0.29940E+00 0.54942E+00 2752 0.621E+00 0.788E+00
DAV: 6 -0.744025338861E+03 -0.15033E+00 0.64615E+00 2640 0.412E+00 0.481E+00
DAV: 7 -0.744151630933E+03 -0.12629E+00 0.70386E+00 2688 0.353E+00 0.358E+00
DAV: 8 -0.744214299109E+03 -0.62668E-01 0.66152E+00 2672 0.302E+00 0.321E+00
DAV: 9 -0.744189732684E+03 0.24566E-01 0.73928E+00 2688 0.253E+00 0.310E+00
DAV: 10 -0.744216761456E+03 -0.27029E-01 0.69713E+00 2752 0.257E+00 0.306E+00
DAV: 11 -0.744197769572E+03 0.18992E-01 0.74475E+00 2672 0.246E+00 0.304E+00
DAV: 12 -0.744220038029E+03 -0.22268E-01 0.69969E+00 2736 0.244E+00 0.304E+00
DAV: 13 -0.744200450121E+03 0.19588E-01 0.74378E+00 2672 0.235E+00 0.304E+00
DAV: 14 -0.744222130275E+03 -0.21680E-01 0.69819E+00 2752 0.238E+00 0.303E+00
DAV: 15 -0.744201070632E+03 0.21060E-01 0.74404E+00 2704 0.231E+00 0.304E+00
DAV: 16 -0.744221531713E+03 -0.20461E-01 0.70012E+00 2800 0.235E+00 0.303E+00
DAV: 17 -0.744201706611E+03 0.19825E-01 0.74378E+00 2768 0.228E+00 0.303E+00
DAV: 18 -0.744222593607E+03 -0.20887E-01 0.69896E+00 2864 0.233E+00 0.303E+00
DAV: 19 -0.744202068377E+03 0.20525E-01 0.74332E+00 2800 0.227E+00 0.303E+00
DAV: 20 -0.744221696587E+03 -0.19628E-01 0.70064E+00 2848 0.232E+00 0.303E+00
DAV: 21 -0.744202235724E+03 0.19461E-01 0.74330E+00 2768 0.226E+00 0.303E+00
DAV: 22 -0.744222444738E+03 -0.20209E-01 0.69957E+00 2864 0.231E+00 0.303E+00
DAV: 23 -0.744202392150E+03 0.20053E-01 0.74291E+00 2768 0.226E+00 0.303E+00
DAV: 24 -0.744221553323E+03 -0.19161E-01 0.70105E+00 2864 0.231E+00 0.303E+00
DAV: 25 -0.744202469963E+03 0.19083E-01 0.74298E+00 2800 0.225E+00 0.303E+00
DAV: 26 -0.744222388576E+03 -0.19919E-01 0.69976E+00 2848 0.230E+00 0.303E+00
DAV: 27 -0.744202442580E+03 0.19946E-01 0.74286E+00 2768 0.225E+00 0.303E+00
DAV: 28 -0.744221215434E+03 -0.18773E-01 0.70148E+00 2832 0.230E+00 0.304E+00
DAV: 29 -0.744201884237E+03 0.19331E-01 0.74401E+00 2768 0.225E+00 0.304E+00
DAV: 30 -0.744222781874E+03 -0.20898E-01 0.69924E+00 2880 0.230E+00 0.303E+00
DAV: 31 -0.744203093322E+03 0.19689E-01 0.74177E+00 2768 0.225E+00 0.303E+00
DAV: 32 -0.744221043999E+03 -0.17951E-01 0.70186E+00 2832 0.230E+00 0.304E+00
DAV: 33 -0.744201883191E+03 0.19161E-01 0.74407E+00 2768 0.225E+00 0.303E+00
DAV: 34 -0.744222870137E+03 -0.20987E-01 0.69908E+00 2880 0.229E+00 0.303E+00
DAV: 35 -0.744203014646E+03 0.19855E-01 0.74192E+00 2800 0.225E+00 0.303E+00
DAV: 36 -0.744220977886E+03 -0.17963E-01 0.70196E+00 2816 0.230E+00 0.304E+00
DAV: 37 -0.744201858723E+03 0.19119E-01 0.74413E+00 2768 0.225E+00 0.303E+00
DAV: 38 -0.744222911522E+03 -0.21053E-01 0.69901E+00 2880 0.229E+00 0.303E+00
DAV: 39 -0.744202996644E+03 0.19915E-01 0.74197E+00 2768 0.225E+00 0.303E+00
DAV: 40 -0.744221025909E+03 -0.18029E-01 0.70188E+00 2816 0.230E+00 0.304E+00
DAV: 41 -0.744201828524E+03 0.19197E-01 0.74418E+00 2768 0.225E+00 0.303E+00
DAV: 42 -0.744222914189E+03 -0.21086E-01 0.69899E+00 2896 0.229E+00 0.303E+00
DAV: 43 -0.744202976423E+03 0.19938E-01 0.74199E+00 2768 0.225E+00 0.303E+00
DAV: 44 -0.744221013840E+03 -0.18037E-01 0.70189E+00 2816 0.230E+00 0.304E+00
DAV: 45 -0.744201799953E+03 0.19214E-01 0.74422E+00 2800 0.225E+00 0.303E+00
DAV: 46 -0.744222927422E+03 -0.21127E-01 0.69896E+00 2880 0.229E+00 0.303E+00
DAV: 47 -0.744202970137E+03 0.19957E-01 0.74200E+00 2768 0.225E+00 0.303E+00
DAV: 48 -0.744221011589E+03 -0.18041E-01 0.70189E+00 2816 0.230E+00 0.304E+00
DAV: 49 -0.744201841598E+03 0.19170E-01 0.74416E+00 2768 0.225E+00 0.303E+00
DAV: 50 -0.744222989865E+03 -0.21148E-01 0.69885E+00 2880 0.229E+00
1 F= -.74422299E+03 E0= -.74422299E+03 d E =0.000000E+00 mag= 1.0000
writing wavefunctions
As you can see, it kept jumping between two states and didn't converge.
Then I followed the advice in https://www.vasp.at/vasp-workshop/optelectron.pdf, setting ICHARG=12. I also changed ISTART to 0. Still failed to converge. Like before, the energy jump back and forth. The last few steps in the log is
DAV: 41 -0.843977333173E+03 -0.42146E-01 0.10880E+01 2272 0.553E-01
DAV: 42 -0.843934628017E+03 0.42705E-01 0.11748E+01 2288 0.553E-01
DAV: 43 -0.843977435191E+03 -0.42807E-01 0.10875E+01 2240 0.552E-01
DAV: 44 -0.843933728401E+03 0.43707E-01 0.11763E+01 2224 0.553E-01
DAV: 45 -0.843977562619E+03 -0.43834E-01 0.10873E+01 2304 0.553E-01
DAV: 46 -0.843933852749E+03 0.43710E-01 0.11761E+01 2288 0.551E-01
DAV: 47 -0.843977537350E+03 -0.43685E-01 0.10871E+01 2288 0.552E-01
DAV: 48 -0.843933034564E+03 0.44503E-01 0.11776E+01 2256 0.551E-01
DAV: 49 -0.843977596320E+03 -0.44562E-01 0.10869E+01 2256 0.553E-01
DAV: 50 -0.843932925450E+03 0.44671E-01 0.11776E+01 2256 0.552E-01
1 F= -.84393293E+03 E0= -.84393293E+03 d E =0.000000E+00 mag= 96.0000
writing wavefunctions
Then the advice from the slide is 'bug report after positions have been checked'. So I guess the optimized structure I got might be unreasonable due to local minimum or the underestimated bang gap with PBE. So I tried to find another structure which can get my scf converged. Luckily, I found such a structure. The scf converged at this structure but the force on atoms are too large. Thus I tried to optimize it at HSE-level, using IBRION = 2 and POTIM = 0.1. But starting at the 4th ionic step, the scf failed to converge.
N E dE d eps ncg rms rms(c)
DAV: 1 -0.738744016805E+03 -0.13907E-02 -0.11172E+00 2432 0.150E+00 0.161E-01
DAV: 2 -0.738757926020E+03 -0.13909E-01 -0.50497E-02 3792 0.442E-01 0.105E-01
DAV: 3 -0.738758078576E+03 -0.15256E-03 -0.22602E-03 2752 0.110E-01 0.700E-02
DAV: 4 -0.738757968614E+03 0.10996E-03 -0.44806E-04 2976 0.745E-02 0.391E-02
DAV: 5 -0.738757969686E+03 -0.10726E-05 -0.28746E-04 2848 0.446E-02 0.224E-02
DAV: 6 -0.738757968878E+03 0.80884E-06 -0.59987E-05 3056 0.519E-02 0.121E-02
DAV: 7 -0.738757971699E+03 -0.28211E-05 -0.46679E-05 2992 0.188E-02 0.759E-03
DAV: 8 -0.738757972133E+03 -0.43437E-06 -0.86674E-06 3056 0.160E-02 0.532E-03
DAV: 9 -0.738757972164E+03 -0.30734E-07 -0.38566E-06 3024 0.931E-03 0.347E-03
DAV: 10 -0.738757972234E+03 -0.70228E-07 -0.74416E-07 2880 0.593E-03 0.246E-03
DAV: 11 -0.738757972216E+03 0.17884E-07 0.14261E-06 3024 0.407E-03 0.177E-03
DAV: 12 -0.738757972154E+03 0.61875E-07 0.33377E-06 2976 0.301E-03 0.144E-03
DAV: 13 -0.738757972070E+03 0.83921E-07 0.51772E-06 2816 0.188E-03 0.145E-03
DAV: 14 -0.738757971920E+03 0.15070E-06 0.80303E-06 2736 0.201E-03 0.162E-03
DAV: 15 -0.738757971709E+03 0.21023E-06 0.11935E-05 2736 0.135E-03 0.192E-03
DAV: 16 -0.738757971391E+03 0.31838E-06 0.17732E-05 2672 0.157E-03 0.232E-03
DAV: 17 -0.738757970927E+03 0.46352E-06 0.26282E-05 2352 0.159E-03 0.281E-03
DAV: 18 -0.738757970229E+03 0.69891E-06 0.38940E-05 2288 0.173E-03 0.342E-03
DAV: 19 -0.738757969208E+03 0.10202E-05 0.57656E-05 2336 0.204E-03 0.415E-03
DAV: 20 -0.738757967682E+03 0.15263E-05 0.85412E-05 2400 0.237E-03 0.505E-03
DAV: 21 -0.738757965441E+03 0.22411E-05 0.12641E-04 2448 0.281E-03 0.614E-03
DAV: 22 -0.738757962097E+03 0.33440E-05 0.18726E-04 2544 0.341E-03 0.747E-03
DAV: 23 -0.738757957188E+03 0.49092E-05 0.27701E-04 2672 0.405E-03 0.909E-03
DAV: 24 -0.738757949867E+03 0.73210E-05 0.41031E-04 2752 0.500E-03 0.110E-02
DAV: 25 -0.738757939128E+03 0.10739E-04 0.60653E-04 2816 0.593E-03 0.134E-02
DAV: 26 -0.738757923120E+03 0.16007E-04 0.89820E-04 2944 0.740E-03 0.163E-02
DAV: 27 -0.738757899706E+03 0.23414E-04 0.13259E-03 3040 0.869E-03 0.199E-02
DAV: 28 -0.738757864811E+03 0.34896E-04 0.19621E-03 3088 0.110E-02 0.241E-02
DAV: 29 -0.738757814097E+03 0.50714E-04 0.28889E-03 3136 0.127E-02 0.293E-02
DAV: 30 -0.738757738592E+03 0.75505E-04 0.42666E-03 3120 0.165E-02 0.356E-02
DAV: 31 -0.738757630199E+03 0.10839E-03 0.62495E-03 3136 0.186E-02 0.432E-02
DAV: 32 -0.738757469529E+03 0.16067E-03 0.91856E-03 3168 0.247E-02 0.521E-02
DAV: 33 -0.738757244240E+03 0.22529E-03 0.13317E-02 3168 0.270E-02 0.630E-02
DAV: 34 -0.738756914440E+03 0.32980E-03 0.19362E-02 3200 0.370E-02 0.755E-02
DAV: 35 -0.738756472191E+03 0.44225E-03 0.27512E-02 3184 0.387E-02 0.905E-02
DAV: 36 -0.738755842926E+03 0.62927E-03 0.39113E-02 3248 0.549E-02 0.107E-01
DAV: 37 -0.738755065758E+03 0.77717E-03 0.53568E-02 3232 0.545E-02 0.126E-01
DAV: 38 -0.738754016707E+03 0.10491E-02 0.73094E-02 3248 0.787E-02 0.145E-01
DAV: 39 -0.738752890904E+03 0.11258E-02 0.94343E-02 3200 0.737E-02 0.166E-01
DAV: 40 -0.738751475011E+03 0.14159E-02 0.12103E-01 3248 0.105E-01 0.185E-01
DAV: 41 -0.738750248957E+03 0.12261E-02 0.14463E-01 3136 0.931E-02 0.205E-01
DAV: 42 -0.738748769353E+03 0.14796E-02 0.17283E-01 3216 0.125E-01 0.221E-01
DAV: 43 -0.738747822562E+03 0.94679E-03 0.19147E-01 3136 0.109E-01 0.236E-01
DAV: 44 -0.738746571715E+03 0.12508E-02 0.21544E-01 3152 0.137E-01 0.247E-01
DAV: 45 -0.738746075936E+03 0.49578E-03 0.22555E-01 3152 0.122E-01 0.257E-01
DAV: 46 -0.738745121616E+03 0.95432E-03 0.24380E-01 3056 0.141E-01 0.264E-01
DAV: 47 -0.738745011314E+03 0.11030E-03 0.24648E-01 3056 0.131E-01 0.270E-01
DAV: 48 -0.738744287120E+03 0.72419E-03 0.26025E-01 3056 0.142E-01 0.273E-01
DAV: 49 -0.738744431031E+03 -0.14391E-03 0.25796E-01 3040 0.136E-01 0.276E-01
DAV: 50 -0.738743849087E+03 0.58194E-03 0.26892E-01 2960 0.142E-01
4 F= -.73874385E+03 E0= -.73874385E+03 d E =-.122301E-02 mag= 1.0000
trial-energy change: -0.001223 1 .order -0.014759 -0.018532 -0.010985
step: 3.9288(harm= 3.9288) dis= 0.01255 next Energy= -738.765379 (dE=-0.228E-01)
bond charge predicted
writing wavefunctions
In loop 13 it almost converged but finally not.
Now I have no idea what to do next. I was wondering if you would give me some advice.
Thanks for your patience.
I am trying to do HSE-level calculation for GaN with a C_N substitutional impurity. I want the defect to be occupied so use ISPIN = 2 and ISMEAR = -2 to set the occupations mannually. However, the scf jumped back and forth between two energies and didn't converge. I have asked help from a few of VASP users in my department but hasn't solved the problem yet. I'd appreciate any advice you can give me.
I first optimized my struture at PBE-level using Gamma point. It was successful. Here is my INCAR for structure optimization.
SYSTEM = GaN_CN
! How to initialize charge density and wave functions
ISTART = 1 ! 0 to start a new job, 1 for continuing and reading in wf
ICHARG = 2 ! 2 to start a new job, 1 for continuing and reading in chg
INIWAV = 1 ! chooses initially random wf, numerically best
! Electronic control flags
ENCUT = 400 ! cutoff energy
EDIFF = 1E-8 ! convergence threshold
PREC = Normal ! numerical precision
ALGO = Normal ! Davidson algorithm, usually best choice
NELMIN = 5 ! min electronic steps
NELM = 50 ! max electronic steps
ISPIN = 2 ! Spin polarized calculation: 1 = No, 2 = Yes
LMAXMIX = 4
! Hybrid functional flags. Uncomment to run a hybrid calculation;
!LHFCALC = .TRUE. ! Turns on doing the hybrid functional
!HFSCREEN = 0.2 ! Screening length, we won't adjust this
!AEXX = 0.33 ! This is the amount of exact exchanged mixed in, we'll need to check
!PRECFOCK = Fast
! Parallelization flags
NCORE = 16 ! Band parallelization, 16 is good for PBE, 4 is good for HSE
KPAR = 1 ! Set to number of k-point blocks (remember to multiply nodes/procs in jobscript)
! Ionic control flags
EDIFFG = -1E-2 ! Convergence for ionic relaxation
NSW = 50 ! Number of ionic steps per relaxation job
IBRION = 2 ! Relaxation algorithm, -1 is off, 2 is conjugate gradient
ISIF = 2 ! What to relax. 2 does just the internal DOF, 3 does the lattice vectors too
! Electronic broadening
!ISMEAR = 0 ! 0 is Gaussian broadening
!SIGMA = 0.1 ! amount of broadening
ISMEAR = -2
FERWE = 432*1 144*0
FERDO = 428*1 1 1 0 1 144*0
NBANDS = 576
LWAVE = .TRUE. ! write out wavefunctions
LCHARG = .TRUE. ! write out chargedensity
LVTOT = .FALSE. ! write out full potential
LVHAR = .FALSE. ! write out electrostatic potential
Then I turned on hybrid functional flags and restart from the converged WAVECAR. The INCAR for HSE calculation is
SYSTEM = GaN_CN
! How to initialize charge density and wave functions
ISTART = 1 ! 0 to start a new job, 1 for continuing and reading in wf
ICHARG = 2 ! 2 to start a new job, 1 for continuing and reading in chg
INIWAV = 1 ! chooses initially random wf, numerically best
! Electronic control flags
ENCUT = 400 ! cutoff energy
EDIFF = 1E-6 ! convergence threshold
PREC = Normal ! numerical precision
ALGO = Normal ! Davidson algorithm, usually best choice
NELMIN = 5 ! min electronic steps
NELM = 50 ! max electronic steps
ISPIN = 2 ! Spin polarized calculation: 1 = No, 2 = Yes
LMAXMIX = 4
! Hybrid functional flags. Uncomment to run a hybrid calculation;
LHFCALC = .TRUE. ! Turns on doing the hybrid functional
HFSCREEN = 0.2 ! Screening length, we won't adjust this
AEXX = 0.33 ! This is the amount of exact exchanged mixed in, we'll need to check
PRECFOCK = Fast
! Parallelization flags
NCORE = 16 ! Band parallelization, 16 is good for PBE, 4 is good for HSE
KPAR = 1 ! Set to number of k-point blocks (remember to multiply nodes/procs in jobscript)
! Ionic control flags
EDIFFG = -1E-2 ! Convergence for ionic relaxation
NSW = 0 ! Number of ionic steps per relaxation job
IBRION = 2 ! Relaxation algorithm, -1 is off, 2 is conjugate gradient
ISIF = 2 ! What to relax. 2 does just the internal DOF, 3 does the lattice vectors too
! Electronic broadening
!ISMEAR = 0 ! 0 is Gaussian broadening
!SIGMA = 0.1 ! amount of broadening
ISMEAR = -2
FERWE = 432*1 144*0
FERDO = 428*1 1 1 0 1 144*0
NBANDS = 576
LWAVE = .TRUE. ! write out wavefunctions
LCHARG = .TRUE. ! write out chargedensity
LVTOT = .FALSE. ! write out full potential
LVHAR = .FALSE. ! write out electrostatic potential
The log of HSE calculation is
running on 256 total cores
distrk: each k-point on 256 cores, 1 groups
distr: one band on 16 cores, 16 groups
using from now: INCAR
vasp.5.4.4.18Apr17-6-g9f103f2a35 (build May 20 2021 18:19:39) complex
POSCAR found type information on POSCAR Ga N C
POSCAR found : 3 types and 96 ions
-----------------------------------------------------------------------------
| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You have a (more or less) 'large supercell' and for larger cells |
| it might be more efficient to use real space projection opertators |
| So try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.) |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for Pade appr. of Perdew
found WAVECAR, reading the header
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
reading WAVECAR
the WAVECAR file was read successfully
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 -0.814476546887E+03 -0.81448E+03 -0.15579E+02 3184 0.293E+01 0.718E+01
DAV: 2 -0.739202106646E+03 0.75274E+02 -0.64853E+01 3008 0.345E+01 0.332E+01
DAV: 3 -0.739384029139E+03 -0.18192E+00 -0.47840E+01 2736 0.157E+01 0.187E+01
DAV: 4 -0.744174409802E+03 -0.47904E+01 -0.10195E+01 2880 0.970E+00 0.131E+01
DAV: 5 -0.743875011005E+03 0.29940E+00 0.54942E+00 2752 0.621E+00 0.788E+00
DAV: 6 -0.744025338861E+03 -0.15033E+00 0.64615E+00 2640 0.412E+00 0.481E+00
DAV: 7 -0.744151630933E+03 -0.12629E+00 0.70386E+00 2688 0.353E+00 0.358E+00
DAV: 8 -0.744214299109E+03 -0.62668E-01 0.66152E+00 2672 0.302E+00 0.321E+00
DAV: 9 -0.744189732684E+03 0.24566E-01 0.73928E+00 2688 0.253E+00 0.310E+00
DAV: 10 -0.744216761456E+03 -0.27029E-01 0.69713E+00 2752 0.257E+00 0.306E+00
DAV: 11 -0.744197769572E+03 0.18992E-01 0.74475E+00 2672 0.246E+00 0.304E+00
DAV: 12 -0.744220038029E+03 -0.22268E-01 0.69969E+00 2736 0.244E+00 0.304E+00
DAV: 13 -0.744200450121E+03 0.19588E-01 0.74378E+00 2672 0.235E+00 0.304E+00
DAV: 14 -0.744222130275E+03 -0.21680E-01 0.69819E+00 2752 0.238E+00 0.303E+00
DAV: 15 -0.744201070632E+03 0.21060E-01 0.74404E+00 2704 0.231E+00 0.304E+00
DAV: 16 -0.744221531713E+03 -0.20461E-01 0.70012E+00 2800 0.235E+00 0.303E+00
DAV: 17 -0.744201706611E+03 0.19825E-01 0.74378E+00 2768 0.228E+00 0.303E+00
DAV: 18 -0.744222593607E+03 -0.20887E-01 0.69896E+00 2864 0.233E+00 0.303E+00
DAV: 19 -0.744202068377E+03 0.20525E-01 0.74332E+00 2800 0.227E+00 0.303E+00
DAV: 20 -0.744221696587E+03 -0.19628E-01 0.70064E+00 2848 0.232E+00 0.303E+00
DAV: 21 -0.744202235724E+03 0.19461E-01 0.74330E+00 2768 0.226E+00 0.303E+00
DAV: 22 -0.744222444738E+03 -0.20209E-01 0.69957E+00 2864 0.231E+00 0.303E+00
DAV: 23 -0.744202392150E+03 0.20053E-01 0.74291E+00 2768 0.226E+00 0.303E+00
DAV: 24 -0.744221553323E+03 -0.19161E-01 0.70105E+00 2864 0.231E+00 0.303E+00
DAV: 25 -0.744202469963E+03 0.19083E-01 0.74298E+00 2800 0.225E+00 0.303E+00
DAV: 26 -0.744222388576E+03 -0.19919E-01 0.69976E+00 2848 0.230E+00 0.303E+00
DAV: 27 -0.744202442580E+03 0.19946E-01 0.74286E+00 2768 0.225E+00 0.303E+00
DAV: 28 -0.744221215434E+03 -0.18773E-01 0.70148E+00 2832 0.230E+00 0.304E+00
DAV: 29 -0.744201884237E+03 0.19331E-01 0.74401E+00 2768 0.225E+00 0.304E+00
DAV: 30 -0.744222781874E+03 -0.20898E-01 0.69924E+00 2880 0.230E+00 0.303E+00
DAV: 31 -0.744203093322E+03 0.19689E-01 0.74177E+00 2768 0.225E+00 0.303E+00
DAV: 32 -0.744221043999E+03 -0.17951E-01 0.70186E+00 2832 0.230E+00 0.304E+00
DAV: 33 -0.744201883191E+03 0.19161E-01 0.74407E+00 2768 0.225E+00 0.303E+00
DAV: 34 -0.744222870137E+03 -0.20987E-01 0.69908E+00 2880 0.229E+00 0.303E+00
DAV: 35 -0.744203014646E+03 0.19855E-01 0.74192E+00 2800 0.225E+00 0.303E+00
DAV: 36 -0.744220977886E+03 -0.17963E-01 0.70196E+00 2816 0.230E+00 0.304E+00
DAV: 37 -0.744201858723E+03 0.19119E-01 0.74413E+00 2768 0.225E+00 0.303E+00
DAV: 38 -0.744222911522E+03 -0.21053E-01 0.69901E+00 2880 0.229E+00 0.303E+00
DAV: 39 -0.744202996644E+03 0.19915E-01 0.74197E+00 2768 0.225E+00 0.303E+00
DAV: 40 -0.744221025909E+03 -0.18029E-01 0.70188E+00 2816 0.230E+00 0.304E+00
DAV: 41 -0.744201828524E+03 0.19197E-01 0.74418E+00 2768 0.225E+00 0.303E+00
DAV: 42 -0.744222914189E+03 -0.21086E-01 0.69899E+00 2896 0.229E+00 0.303E+00
DAV: 43 -0.744202976423E+03 0.19938E-01 0.74199E+00 2768 0.225E+00 0.303E+00
DAV: 44 -0.744221013840E+03 -0.18037E-01 0.70189E+00 2816 0.230E+00 0.304E+00
DAV: 45 -0.744201799953E+03 0.19214E-01 0.74422E+00 2800 0.225E+00 0.303E+00
DAV: 46 -0.744222927422E+03 -0.21127E-01 0.69896E+00 2880 0.229E+00 0.303E+00
DAV: 47 -0.744202970137E+03 0.19957E-01 0.74200E+00 2768 0.225E+00 0.303E+00
DAV: 48 -0.744221011589E+03 -0.18041E-01 0.70189E+00 2816 0.230E+00 0.304E+00
DAV: 49 -0.744201841598E+03 0.19170E-01 0.74416E+00 2768 0.225E+00 0.303E+00
DAV: 50 -0.744222989865E+03 -0.21148E-01 0.69885E+00 2880 0.229E+00
1 F= -.74422299E+03 E0= -.74422299E+03 d E =0.000000E+00 mag= 1.0000
writing wavefunctions
As you can see, it kept jumping between two states and didn't converge.
Then I followed the advice in https://www.vasp.at/vasp-workshop/optelectron.pdf, setting ICHARG=12. I also changed ISTART to 0. Still failed to converge. Like before, the energy jump back and forth. The last few steps in the log is
DAV: 41 -0.843977333173E+03 -0.42146E-01 0.10880E+01 2272 0.553E-01
DAV: 42 -0.843934628017E+03 0.42705E-01 0.11748E+01 2288 0.553E-01
DAV: 43 -0.843977435191E+03 -0.42807E-01 0.10875E+01 2240 0.552E-01
DAV: 44 -0.843933728401E+03 0.43707E-01 0.11763E+01 2224 0.553E-01
DAV: 45 -0.843977562619E+03 -0.43834E-01 0.10873E+01 2304 0.553E-01
DAV: 46 -0.843933852749E+03 0.43710E-01 0.11761E+01 2288 0.551E-01
DAV: 47 -0.843977537350E+03 -0.43685E-01 0.10871E+01 2288 0.552E-01
DAV: 48 -0.843933034564E+03 0.44503E-01 0.11776E+01 2256 0.551E-01
DAV: 49 -0.843977596320E+03 -0.44562E-01 0.10869E+01 2256 0.553E-01
DAV: 50 -0.843932925450E+03 0.44671E-01 0.11776E+01 2256 0.552E-01
1 F= -.84393293E+03 E0= -.84393293E+03 d E =0.000000E+00 mag= 96.0000
writing wavefunctions
Then the advice from the slide is 'bug report after positions have been checked'. So I guess the optimized structure I got might be unreasonable due to local minimum or the underestimated bang gap with PBE. So I tried to find another structure which can get my scf converged. Luckily, I found such a structure. The scf converged at this structure but the force on atoms are too large. Thus I tried to optimize it at HSE-level, using IBRION = 2 and POTIM = 0.1. But starting at the 4th ionic step, the scf failed to converge.
N E dE d eps ncg rms rms(c)
DAV: 1 -0.738744016805E+03 -0.13907E-02 -0.11172E+00 2432 0.150E+00 0.161E-01
DAV: 2 -0.738757926020E+03 -0.13909E-01 -0.50497E-02 3792 0.442E-01 0.105E-01
DAV: 3 -0.738758078576E+03 -0.15256E-03 -0.22602E-03 2752 0.110E-01 0.700E-02
DAV: 4 -0.738757968614E+03 0.10996E-03 -0.44806E-04 2976 0.745E-02 0.391E-02
DAV: 5 -0.738757969686E+03 -0.10726E-05 -0.28746E-04 2848 0.446E-02 0.224E-02
DAV: 6 -0.738757968878E+03 0.80884E-06 -0.59987E-05 3056 0.519E-02 0.121E-02
DAV: 7 -0.738757971699E+03 -0.28211E-05 -0.46679E-05 2992 0.188E-02 0.759E-03
DAV: 8 -0.738757972133E+03 -0.43437E-06 -0.86674E-06 3056 0.160E-02 0.532E-03
DAV: 9 -0.738757972164E+03 -0.30734E-07 -0.38566E-06 3024 0.931E-03 0.347E-03
DAV: 10 -0.738757972234E+03 -0.70228E-07 -0.74416E-07 2880 0.593E-03 0.246E-03
DAV: 11 -0.738757972216E+03 0.17884E-07 0.14261E-06 3024 0.407E-03 0.177E-03
DAV: 12 -0.738757972154E+03 0.61875E-07 0.33377E-06 2976 0.301E-03 0.144E-03
DAV: 13 -0.738757972070E+03 0.83921E-07 0.51772E-06 2816 0.188E-03 0.145E-03
DAV: 14 -0.738757971920E+03 0.15070E-06 0.80303E-06 2736 0.201E-03 0.162E-03
DAV: 15 -0.738757971709E+03 0.21023E-06 0.11935E-05 2736 0.135E-03 0.192E-03
DAV: 16 -0.738757971391E+03 0.31838E-06 0.17732E-05 2672 0.157E-03 0.232E-03
DAV: 17 -0.738757970927E+03 0.46352E-06 0.26282E-05 2352 0.159E-03 0.281E-03
DAV: 18 -0.738757970229E+03 0.69891E-06 0.38940E-05 2288 0.173E-03 0.342E-03
DAV: 19 -0.738757969208E+03 0.10202E-05 0.57656E-05 2336 0.204E-03 0.415E-03
DAV: 20 -0.738757967682E+03 0.15263E-05 0.85412E-05 2400 0.237E-03 0.505E-03
DAV: 21 -0.738757965441E+03 0.22411E-05 0.12641E-04 2448 0.281E-03 0.614E-03
DAV: 22 -0.738757962097E+03 0.33440E-05 0.18726E-04 2544 0.341E-03 0.747E-03
DAV: 23 -0.738757957188E+03 0.49092E-05 0.27701E-04 2672 0.405E-03 0.909E-03
DAV: 24 -0.738757949867E+03 0.73210E-05 0.41031E-04 2752 0.500E-03 0.110E-02
DAV: 25 -0.738757939128E+03 0.10739E-04 0.60653E-04 2816 0.593E-03 0.134E-02
DAV: 26 -0.738757923120E+03 0.16007E-04 0.89820E-04 2944 0.740E-03 0.163E-02
DAV: 27 -0.738757899706E+03 0.23414E-04 0.13259E-03 3040 0.869E-03 0.199E-02
DAV: 28 -0.738757864811E+03 0.34896E-04 0.19621E-03 3088 0.110E-02 0.241E-02
DAV: 29 -0.738757814097E+03 0.50714E-04 0.28889E-03 3136 0.127E-02 0.293E-02
DAV: 30 -0.738757738592E+03 0.75505E-04 0.42666E-03 3120 0.165E-02 0.356E-02
DAV: 31 -0.738757630199E+03 0.10839E-03 0.62495E-03 3136 0.186E-02 0.432E-02
DAV: 32 -0.738757469529E+03 0.16067E-03 0.91856E-03 3168 0.247E-02 0.521E-02
DAV: 33 -0.738757244240E+03 0.22529E-03 0.13317E-02 3168 0.270E-02 0.630E-02
DAV: 34 -0.738756914440E+03 0.32980E-03 0.19362E-02 3200 0.370E-02 0.755E-02
DAV: 35 -0.738756472191E+03 0.44225E-03 0.27512E-02 3184 0.387E-02 0.905E-02
DAV: 36 -0.738755842926E+03 0.62927E-03 0.39113E-02 3248 0.549E-02 0.107E-01
DAV: 37 -0.738755065758E+03 0.77717E-03 0.53568E-02 3232 0.545E-02 0.126E-01
DAV: 38 -0.738754016707E+03 0.10491E-02 0.73094E-02 3248 0.787E-02 0.145E-01
DAV: 39 -0.738752890904E+03 0.11258E-02 0.94343E-02 3200 0.737E-02 0.166E-01
DAV: 40 -0.738751475011E+03 0.14159E-02 0.12103E-01 3248 0.105E-01 0.185E-01
DAV: 41 -0.738750248957E+03 0.12261E-02 0.14463E-01 3136 0.931E-02 0.205E-01
DAV: 42 -0.738748769353E+03 0.14796E-02 0.17283E-01 3216 0.125E-01 0.221E-01
DAV: 43 -0.738747822562E+03 0.94679E-03 0.19147E-01 3136 0.109E-01 0.236E-01
DAV: 44 -0.738746571715E+03 0.12508E-02 0.21544E-01 3152 0.137E-01 0.247E-01
DAV: 45 -0.738746075936E+03 0.49578E-03 0.22555E-01 3152 0.122E-01 0.257E-01
DAV: 46 -0.738745121616E+03 0.95432E-03 0.24380E-01 3056 0.141E-01 0.264E-01
DAV: 47 -0.738745011314E+03 0.11030E-03 0.24648E-01 3056 0.131E-01 0.270E-01
DAV: 48 -0.738744287120E+03 0.72419E-03 0.26025E-01 3056 0.142E-01 0.273E-01
DAV: 49 -0.738744431031E+03 -0.14391E-03 0.25796E-01 3040 0.136E-01 0.276E-01
DAV: 50 -0.738743849087E+03 0.58194E-03 0.26892E-01 2960 0.142E-01
4 F= -.73874385E+03 E0= -.73874385E+03 d E =-.122301E-02 mag= 1.0000
trial-energy change: -0.001223 1 .order -0.014759 -0.018532 -0.010985
step: 3.9288(harm= 3.9288) dis= 0.01255 next Energy= -738.765379 (dE=-0.228E-01)
bond charge predicted
writing wavefunctions
In loop 13 it almost converged but finally not.
Now I have no idea what to do next. I was wondering if you would give me some advice.
Thanks for your patience.
